Toddaculin

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  • Identifiers

    CAS number
    4335-12-0

    Molecular formula
    C16H18O4

    SMILES
    CC(=CCC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 50.21%
    Herbal 49.71%
    Woody 37.43%
    Sweet 32.9%
    Phenolic 32.57%
    Fruity 31.44%
    Dry 28.86%
    Warm 27.54%
    Tobacco 24.84%
    Citrus 24.47%

     

    Flavor
    Bitter 58.59%
    Spice 26.0%
    Herbal 24.23%
    Parsley 21.81%
    Lovage 20.33%
    Woody 19.9%
    Cedarleaf 19.64%
    Green pepper 19.25%
    Heather 19.2%
    Carrot 19.17%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.62 (neutral)

    Molecular weight
    274.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    429°C

    Flash point

    • 169.51 ˚C est.

  • Synonyms

    • Toddaculin
    • 4335-12-0
    • 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one
    • 2H-1-Benzopyran-2-one, 5,7-dimethoxy-6-(3-methyl-2-butenyl)-
    • DTXSID00195829
    • RefChem:190268
    • DTXCID90118320
    • Toddaculine
    • 6-(3-Methyl-2-butenyl)-5,7-dimethoxy-2H-1-benzopyran-2-one
    • CHEMBL3235996
    • 5,7-Dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
    • starbld0003785
    • orb1297053
    • SCHEMBL15941538
    • EAA33512
    • HY-N9359
    • BDBM50008740
    • AKOS040763013
    • EBC-617664
    • DA-78522
    • MS-23895
    • CS-0159520
    • E80586
    • 5,7-Dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-1-benzopyran-2-one
    • 4335-12-0

  • Applications

    Toddaculin (CAS 4335-12-0) is used as a fragrance ingredient or odorant in perfumery and consumer products; it may be employed as an intermediate in organic synthesis to access more complex aroma compounds; it is sometimes evaluated for cosmetic applications as a fragrance component in personal care formulations; it can be used in cleaning products to impart or adjust scent; in industrial manufacturing it serves as a specialty building block for the synthesis of aroma-related intermediates and derivatives; and it can be used in coatings or inks as a fragrance additive.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 36.91
    methanol 34.83
    isopropanol 26.33
    water 0.02
    ethyl acetate 91.23
    n-propanol 35.21
    acetone 131.08
    n-butanol 34.1
    acetonitrile 76.55
    DMF 352.25
    toluene 65.29
    isobutanol 31.77
    1,4-dioxane 178.45
    methyl acetate 115.5
    THF 364.73
    2-butanone 108.96
    n-pentanol 27.58
    sec-butanol 27.29
    n-hexane 1.43
    ethylene glycol 14.93
    NMP 376.18
    cyclohexane 4.5
    DMSO 213.05
    n-butyl acetate 56.53
    n-octanol 10.22
    chloroform 448.33
    n-propyl acetate 57.42
    acetic acid 130.59
    dichloromethane 472.74
    cyclohexanone 188.76
    propylene glycol 17.75
    isopropyl acetate 51.78
    DMAc 382.51
    2-ethoxyethanol 69.46
    isopentanol 36.77
    n-heptane 1.14
    ethyl formate 58.44
    1,2-dichloroethane 310.62
    n-hexanol 26.29
    2-methoxyethanol 128.93
    isobutyl acetate 44.84
    tetrachloromethane 25.9
    n-pentyl acetate 38.79
    transcutol 227.84
    n-heptanol 14.64
    ethylbenzene 25.2
    MIBK 50.14
    2-propoxyethanol 86.25
    tert-butanol 44.33
    MTBE 46.55
    2-butoxyethanol 48.6
    propionic acid 66.2
    o-xylene 35.77
    formic acid 35.16
    diethyl ether 50.2
    m-xylene 38.37
    p-xylene 38.36
    chlorobenzene 108.99
    dimethyl carbonate 79.3
    n-octane 0.57
    formamide 75.2
    cyclopentanone 274.45
    2-pentanone 80.54
    anisole 69.98
    cyclopentyl methyl ether 122.24
    gamma-butyrolactone 283.28
    1-methoxy-2-propanol 81.67
    pyridine 228.77
    3-pentanone 73.97
    furfural 254.43
    n-dodecane 0.66
    diethylene glycol 73.6
    diisopropyl ether 12.53
    tert-amyl alcohol 37.72
    acetylacetone 127.39
    n-hexadecane 0.81
    acetophenone 75.18
    methyl propionate 94.91
    isopentyl acetate 59.89
    trichloroethylene 619.45
    n-nonanol 11.1
    cyclohexanol 51.13
    benzyl alcohol 65.93
    2-ethylhexanol 20.5
    isooctanol 14.16
    dipropyl ether 21.92
    1,2-dichlorobenzene 99.02
    ethyl lactate 35.31
    propylene carbonate 132.76
    n-methylformamide 102.75
    2-pentanol 20.01
    n-pentane 1.23
    1-propoxy-2-propanol 49.59
    1-methoxy-2-propyl acetate 75.47
    2-(2-methoxypropoxy) propanol 61.21
    mesitylene 17.18
    ε-caprolactone 159.44
    p-cymene 16.4
    epichlorohydrin 449.17
    1,1,1-trichloroethane 171.05
    2-aminoethanol 27.19
    morpholine-4-carbaldehyde 293.51
    sulfolane 304.94
    2,2,4-trimethylpentane 2.01
    2-methyltetrahydrofuran 196.91
    n-hexyl acetate 44.27
    isooctane 1.16
    2-(2-butoxyethoxy)ethanol 68.78
    sec-butyl acetate 41.23
    tert-butyl acetate 59.53
    decalin 3.67
    glycerin 42.48
    diglyme 163.26
    acrylic acid 81.54
    isopropyl myristate 18.11
    n-butyric acid 77.99
    acetyl acetate 77.44
    di(2-ethylhexyl) phthalate 30.04
    ethyl propionate 55.41
    nitromethane 253.9
    1,2-diethoxyethane 57.31
    benzonitrile 80.9
    trioctyl phosphate 16.65
    1-bromopropane 84.5
    gamma-valerolactone 322.39
    n-decanol 8.06
    triethyl phosphate 35.52
    4-methyl-2-pentanol 15.11
    propionitrile 60.33
    vinylene carbonate 141.7
    1,1,2-trichlorotrifluoroethane 265.61
    DMS 79.9
    cumene 17.44
    2-octanol 8.71
    2-hexanone 56.71
    octyl acetate 23.7
    limonene 21.57
    1,2-dimethoxyethane 140.87
    ethyl orthosilicate 32.82
    tributyl phosphate 23.43
    diacetone alcohol 69.18
    N,N-dimethylaniline 47.64
    acrylonitrile 92.5
    aniline 96.53
    1,3-propanediol 47.0
    bromobenzene 112.16
    dibromomethane 234.05
    1,1,2,2-tetrachloroethane 425.1
    2-methyl-cyclohexyl acetate 53.27
    tetrabutyl urea 31.47
    diisobutyl methanol 13.19
    2-phenylethanol 59.75
    styrene 33.6
    dioctyl adipate 36.79
    dimethyl sulfate 132.11
    ethyl butyrate 47.15
    methyl lactate 54.28
    butyl lactate 33.73
    diethyl carbonate 41.42
    propanediol butyl ether 36.24
    triethyl orthoformate 39.38
    p-tert-butyltoluene 14.59
    methyl 4-tert-butylbenzoate 58.01
    morpholine 235.72
    tert-butylamine 21.45
    n-dodecanol 6.28
    dimethoxymethane 171.35
    ethylene carbonate 108.07
    cyrene 86.15
    2-ethoxyethyl acetate 71.15
    2-ethylhexyl acetate 49.3
    1,2,4-trichlorobenzene 126.03
    4-methylpyridine 202.4
    dibutyl ether 16.27
    2,6-dimethyl-4-heptanol 13.19
    DEF 129.31
    dimethyl isosorbide 123.57
    tetrachloroethylene 229.48
    eugenol 61.15
    triacetin 62.22
    span 80 44.27
    1,4-butanediol 17.15
    1,1-dichloroethane 182.55
    2-methyl-1-pentanol 34.16
    methyl formate 96.07
    2-methyl-1-butanol 35.59
    n-decane 1.03
    butyronitrile 58.23
    3,7-dimethyl-1-octanol 14.87
    1-chlorooctane 8.06
    1-chlorotetradecane 3.57
    n-nonane 0.82
    undecane 0.8
    tert-butylcyclohexane 2.99
    cyclooctane 1.2
    cyclopentanol 65.8
    tetrahydropyran 145.84
    tert-amyl methyl ether 39.18
    2,5,8-trioxanonane 111.51
    1-hexene 9.94
    2-isopropoxyethanol 50.94
    2,2,2-trifluoroethanol 55.64
    methyl butyrate 73.41

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction